2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C22H25ClN6O3 — CID 66539378

IUPAC2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESC=CCn1nnnc1NCc1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C22H25ClN6O3/c1-4-10-29-22(26-27-28-29)24-13-16-11-18(23)21(19(12-16)31-5-2)32-14-20(30)25-17-8-6-15(3)7-9-17/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3,(H,25,30)(H,24,26,28)
InChIKeyJXPRINKKUQAPOZ-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.85
Rot. Bonds11

About 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539378) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539378
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Name2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESC=CCn1nnnc1NCc1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C22H25ClN6O3/c1-4-10-29-22(26-27-28-29)24-13-16-11-18(23)21(19(12-16)31-5-2)32-14-20(30)25-17-8-6-15(3)7-9-17/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3,(H,25,30)(H,24,26,28)
InChIKeyJXPRINKKUQAPOZ-UHFFFAOYSA-N
XLogP3.85
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726668
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
2-[2-chloro-6-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]acetamide
CID 4727524
2-[2-chloro-6-ethoxy-4-[(4-sulfamoylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539433
2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66541135
2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539352
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528765
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539379
2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51995300

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66539378) is 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is C=CCn1nnnc1NCc1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is JXPRINKKUQAPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-4-10-29-22(26-27-28-29)24-13-16-11-18(23)21(19(12-16)31-5-2)32-14-20(30)25-17-8-6-15(3)7-9-17/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3,(H,25,30)(H,24,26,28).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 456.93 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).